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Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling

Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling
Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling
Strain in Pt nanoalloys induced by the secondary metal has long been suggested as a major contributor to the modification of catalytic properties. Here, we investigate strain in PtCo nanoparticles using a combination of computational modelling and microscopy experiments. We have used a combination of molecular dynamics (MD) and large-scale density functional theory (DFT) for our models, alongside experimental work using annular dark field scanning transmission electron microscopy (ADF-STEM). We have performed extensive validation of the interatomic potential against DFT using a Pt568Co18 nanoparticle. Modelling gives access to 3 dimensional structures that can be compared to the 2D ADF-STEM images, which we use to build an understanding of nanoparticle structure and composition. Strain has been measured for PtCo and pure Pt nanoparticles, with MD annealed models compared to ADF-STEM images. Our analysis was performed on a layer by layer basis, where distinct trends between the Pt and PtCo alloy nanoparticles are observed. To our knowledge, we show for the first time a way in which detailed atomistic simulations can be used to augment and help interpret the results of ADF-STEM strain mapping experiments, which will enhance their use in characterisation towards the development of improved catalysts.
1463-9076
24784-24795
Ellaby, Tom Henry
7f85bf66-4204-49b1-a388-aff6cea19077
Varambhia, Aakash
78a03233-af29-4426-a25e-188e51099fe9
Xiaonan, Luo
902e9ad9-c7b2-4d08-b314-16eb559dee7c
Briquet, Ludovic
710cd061-6781-4f4e-9a5a-4fb3ca929a00
Sarwar, Misbah
ae93ef8f-8a84-4a46-95ac-cd9352c44e56
Ozkaya, Dogan
d6b30e54-3986-41af-a129-d20c42ff94d7
Thompsett, David
2fba717f-67ed-4999-b400-3c3a0681778f
Nellist, Peter D.
f237015c-a26a-473c-960e-de99f2ef5a2d
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Ellaby, Tom Henry
7f85bf66-4204-49b1-a388-aff6cea19077
Varambhia, Aakash
78a03233-af29-4426-a25e-188e51099fe9
Xiaonan, Luo
902e9ad9-c7b2-4d08-b314-16eb559dee7c
Briquet, Ludovic
710cd061-6781-4f4e-9a5a-4fb3ca929a00
Sarwar, Misbah
ae93ef8f-8a84-4a46-95ac-cd9352c44e56
Ozkaya, Dogan
d6b30e54-3986-41af-a129-d20c42ff94d7
Thompsett, David
2fba717f-67ed-4999-b400-3c3a0681778f
Nellist, Peter D.
f237015c-a26a-473c-960e-de99f2ef5a2d
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61

Ellaby, Tom Henry, Varambhia, Aakash, Xiaonan, Luo, Briquet, Ludovic, Sarwar, Misbah, Ozkaya, Dogan, Thompsett, David, Nellist, Peter D. and Skylaris, Chris-Kriton (2020) Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling. Physical Chemistry Chemical Physics, 2020 (22), 24784-24795. (doi:10.1039/D0CP04318D).

Record type: Article

Abstract

Strain in Pt nanoalloys induced by the secondary metal has long been suggested as a major contributor to the modification of catalytic properties. Here, we investigate strain in PtCo nanoparticles using a combination of computational modelling and microscopy experiments. We have used a combination of molecular dynamics (MD) and large-scale density functional theory (DFT) for our models, alongside experimental work using annular dark field scanning transmission electron microscopy (ADF-STEM). We have performed extensive validation of the interatomic potential against DFT using a Pt568Co18 nanoparticle. Modelling gives access to 3 dimensional structures that can be compared to the 2D ADF-STEM images, which we use to build an understanding of nanoparticle structure and composition. Strain has been measured for PtCo and pure Pt nanoparticles, with MD annealed models compared to ADF-STEM images. Our analysis was performed on a layer by layer basis, where distinct trends between the Pt and PtCo alloy nanoparticles are observed. To our knowledge, we show for the first time a way in which detailed atomistic simulations can be used to augment and help interpret the results of ADF-STEM strain mapping experiments, which will enhance their use in characterisation towards the development of improved catalysts.

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More information

Accepted/In Press date: 19 October 2020
e-pub ahead of print date: 20 October 2020

Identifiers

Local EPrints ID: 444836
URI: http://eprints.soton.ac.uk/id/eprint/444836
ISSN: 1463-9076
PURE UUID: ba9a9f76-0c47-4928-9f64-8ef36e18bb3d
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 06 Nov 2020 17:30
Last modified: 17 Mar 2021 02:40

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